The fast Fourier Poisson method for calculating Ewald sums

Darrin York; Weitao Yang

doi:10.1063/1.467576

The fast Fourier Poisson method for calculating Ewald sums

Darrin York, Weitao Yang

Research output: Contribution to journal › Article › peer-review

91 Scopus citations

Abstract

The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.

Original language	English (US)
Pages (from-to)	3298-3300
Number of pages	3
Journal	The Journal of Chemical Physics
Volume	101
Issue number	4
DOIs	https://doi.org/10.1063/1.467576
State	Published - 1994

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.467576

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title = "The fast Fourier Poisson method for calculating Ewald sums",

abstract = "The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.",

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year = "1994",

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